(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid

C16H31N7O7 — CID 175845382

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid (PubChem CID 175845382) has the molecular formula C16H31N7O7 and a molecular weight of 433.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid
• PubChem CID: 175845382
• Molecular Formula: C16H31N7O7
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.23
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
• InChI: InChI=1S/C16H31N7O7/c1-8(24)11(17)13(26)22-9(4-2-6-20-15(18)29)12(25)23-10(14(27)28)5-3-7-21-16(19)30/h8-11,24H,2-7,17H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H3,18,20,29)(H3,19,21,30)/t8-,9+,10+,11+/m1/s1
• InChIKey: YBJLIGLIJWGJIN-RCWTZXSCSA-N
• XLogP: -3.35
• TPSA: 251.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid (CID 175845382) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid is C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid?

The InChIKey is YBJLIGLIJWGJIN-RCWTZXSCSA-N. The full InChI is InChI=1S/C16H31N7O7/c1-8(24)11(17)13(26)22-9(4-2-6-20-15(18)29)12(25)23-10(14(27)28)5-3-7-21-16(19)30/h8-11,24H,2-7,17H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H3,18,20,29)(H3,19,21,30)/t8-,9+,10+,11+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid has a molecular weight of 433.47 g/mol, XLogP of -3.35, 14 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 175845382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).